N-(3-hydroxy-3-phenylpropyl)-5-methoxy-N,1,2-trimethyl-1H-indole-3-carboxamide

• ChemBase ID: 319782
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N(CCC(c1ccccc1)O)C)c(n2C)C
• InChI: InChI=1S/C22H26N2O3/c1-15-21(18-14-17(27-4)10-11-19(18)24(15)3)22(26)23(2)13-12-20(25)16-8-6-5-7-9-16/h5-11,14,20,25H,12-13H2,1-4H3
• InChIKey: KZJBWWKZNGJCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-3-phenylpropyl)-5-methoxy-N,1,2-trimethyl-1H-indole-3-carboxamide
• IUPAC Traditional name: N-(3-hydroxy-3-phenylpropyl)-5-methoxy-N,1,2-trimethylindole-3-carboxamide
• Synonyms: N-(3-hydroxy-3-phenylpropyl)-5-methoxy-N,1,2-trimethyl-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.789664
• LogD (pH = 7.4): 2.7896643
• Log P: 2.7896643
• Molar Refractivity: 107.9664 cm^3
• Polarizability: 41.996315 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.97
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 6